3-[[2-[4-[(3,5-difluorophenyl)methyl]-3-oxopiperazin-1-yl]acetyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid

C24H21F6N3O6 — CID 166722121

About 3-[[2-[4-[(3,5-difluorophenyl)methyl]-3-oxopiperazin-1-yl]acetyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid

3-[[2-[4-[(3,5-difluorophenyl)methyl]-3-oxopiperazin-1-yl]acetyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid (PubChem CID 166722121) has the molecular formula C24H21F6N3O6 and a molecular weight of 561.44 g/mol. Its IUPAC name is 3-[[2-[4-[(3,5-difluorophenyl)methyl]-3-oxopiperazin-1-yl]acetyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid.

Molecular Properties

• Compound Name: 3-[[2-[4-[(3,5-difluorophenyl)methyl]-3-oxopiperazin-1-yl]acetyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
• PubChem CID: 166722121
• Molecular Formula: C24H21F6N3O6
• Molecular Weight: 561.44 g/mol
• Exact Mass: 561.13
• IUPAC Name: 3-[[2-[4-[(3,5-difluorophenyl)methyl]-3-oxopiperazin-1-yl]acetyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
• SMILES: O=C(O)CC(NC(=O)CN1CCN(Cc2cc(F)cc(F)c2)C(=O)C1)C(=O)COc1c(F)c(F)cc(F)c1F
• InChI: InChI=1S/C24H21F6N3O6/c25-13-3-12(4-14(26)5-13)8-33-2-1-32(10-20(33)36)9-19(35)31-17(7-21(37)38)18(34)11-39-24-22(29)15(27)6-16(28)23(24)30/h3-6,17H,1-2,7-11H2,(H,31,35)(H,37,38)
• InChIKey: GRAWBEVSLHFSQA-UHFFFAOYSA-N
• XLogP: 1.77
• TPSA: 116.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.44
LogP ≤ 5	1.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[4-[(3,5-difluorophenyl)methyl]-3-oxopiperazin-1-yl]acetyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?

The IUPAC name of 3-[[2-[4-[(3,5-difluorophenyl)methyl]-3-oxopiperazin-1-yl]acetyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid (CID 166722121) is 3-[[2-[4-[(3,5-difluorophenyl)methyl]-3-oxopiperazin-1-yl]acetyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid.

What is the SMILES notation for 3-[[2-[4-[(3,5-difluorophenyl)methyl]-3-oxopiperazin-1-yl]acetyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?

The canonical SMILES for 3-[[2-[4-[(3,5-difluorophenyl)methyl]-3-oxopiperazin-1-yl]acetyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid is O=C(O)CC(NC(=O)CN1CCN(Cc2cc(F)cc(F)c2)C(=O)C1)C(=O)COc1c(F)c(F)cc(F)c1F.

What is the InChIKey of 3-[[2-[4-[(3,5-difluorophenyl)methyl]-3-oxopiperazin-1-yl]acetyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?

The InChIKey is GRAWBEVSLHFSQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F6N3O6/c25-13-3-12(4-14(26)5-13)8-33-2-1-32(10-20(33)36)9-19(35)31-17(7-21(37)38)18(34)11-39-24-22(29)15(27)6-16(28)23(24)30/h3-6,17H,1-2,7-11H2,(H,31,35)(H,37,38).

What are the key properties of 3-[[2-[4-[(3,5-difluorophenyl)methyl]-3-oxopiperazin-1-yl]acetyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?

3-[[2-[4-[(3,5-difluorophenyl)methyl]-3-oxopiperazin-1-yl]acetyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid has a molecular weight of 561.44 g/mol, XLogP of 1.77, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[4-[(3,5-difluorophenyl)methyl]-3-oxopiperazin-1-yl]acetyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid is sourced from PubChem (CID 166722121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).